ID: ALA3891476
Chembl Id: CHEMBL3891476
PubChem CID: 24803792
Max Phase: Preclinical
Molecular Formula: C30H29N3O5S2
Molecular Weight: 575.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)NC(=O)N2CCc3ccc(NS(=O)(=O)c4ccc(-c5ccccc5)cc4)cc3CC2)cc1
Standard InChI: InChI=1S/C30H29N3O5S2/c1-22-7-13-28(14-8-22)40(37,38)32-30(34)33-19-17-25-9-12-27(21-26(25)18-20-33)31-39(35,36)29-15-10-24(11-16-29)23-5-3-2-4-6-23/h2-16,21,31H,17-20H2,1H3,(H,32,34)
Standard InChI Key: NHYJHJJHIBUPOC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 575.71 | Molecular Weight (Monoisotopic): 575.1549 | AlogP: 4.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.65 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.28 | CX Basic pKa: | CX LogP: 5.38 | CX LogD: 4.33 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.34 | Np Likeness Score: -1.13 |
| 1. (2009) Ion channel modulators and uses thereof, |
Source(1):
